Task 38613665

Name p38_A32_A07_r0_5-QUICO_ATM_OpenFF_p38-3-6-RND0839_1
Workunit 31563737
Created 16 Apr 2026, 23:48:23 UTC
Sent 16 Apr 2026, 23:48:26 UTC
Report deadline 21 Apr 2026, 23:48:26 UTC
Received 17 Apr 2026, 4:42:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651966
Run time 4 hours 40 min 37 sec
CPU time 4 hours 27 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 755.61 MB
Peak swap size 12.92 GB
Peak disk usage 3.09 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
01:59:39 (7020): wrapper (7.9.26016): starting
01:59:39 (7020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A07_0.pdb
QB_A32_A07_0.xml
QB_A32_A07.inpcrd
QB_A32_A07_input.yaml
QB_A32_A07.pdb
QB_A32_A07.prmtop
QB_A32_A07_sys.xml
run.bat
run.sh
01:59:40 (7020): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:59:40 (7020): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\7\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\7\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
06:39:34 (7020): C:/Windows/system32/cmd.exe exited; CPU time 16041.515625
06:39:34 (7020): called boinc_finish(0)
0 bytes in 0 Free Blocks.
656 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 244166951 bytes.
Dumping objects ->
{3835679} normal block at 0x00000216330FCCE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835668} normal block at 0x00000216330FCD50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x0000021631384B60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x0000021631384AF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x0000021631384A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x0000021633147740, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000002163137B770, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835590} normal block at 0x000002163137D8D0, 8 bytes long.
 Data: <  &#130;1    > 00 00 82 31 16 02 00 00 
{3834756} normal block at 0x000002163137B880, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002163137CF20, 8 bytes long.
 Data: < &#214;61    > 20 D6 36 31 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000021631370790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021631372370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000216313860E0, 16 bytes long.
 Data: < e81            > 18 65 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021631385870, 16 bytes long.
 Data: <&#240;d81            > F0 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000216313806E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000021631385F50, 16 bytes long.
 Data: <&#200;d81            > C8 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000216313856E0, 16 bytes long.
 Data: <&#160;d81            > A0 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021631385640, 16 bytes long.
 Data: <xd81            > 78 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021631385500, 16 bytes long.
 Data: <Pd81            > 50 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021631384CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000021631385780, 16 bytes long.
 Data: <8&#253;61            > 38 FD 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021631380680, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000021631385910, 16 bytes long.
 Data: < &#253;61            > 10 FD 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021631385D20, 16 bytes long.
 Data: <&#232;&#252;61            > E8 FC 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021631385A50, 16 bytes long.
 Data: <&#192;&#252;61            > C0 FC 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021631385DC0, 16 bytes long.
 Data: < &#252;61            > 98 FC 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021631385C80, 16 bytes long.
 Data: <p&#252;61            > 70 FC 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021631385C30, 16 bytes long.
 Data: <H&#252;61            > 48 FC 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021631380620, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000021631385E60, 16 bytes long.
 Data: < &#252;61            > 20 FC 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002163136FC20, 320 bytes long.
 Data: <`^81      81    > 60 5E 38 31 16 02 00 00 20 06 38 31 16 02 00 00 
{274} normal block at 0x0000021631385B90, 16 bytes long.
 Data: <0d81            > 30 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000216313857D0, 16 bytes long.
 Data: < d81            > 08 64 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000216313811C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000021631385EB0, 16 bytes long.
 Data: <&#224;c81            > E0 63 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021631380980, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000021631385230, 16 bytes long.
 Data: <(c81            > 28 63 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021631385F00, 16 bytes long.
 Data: < c81            > 00 63 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000216313855F0, 16 bytes long.
 Data: <&#216;b81            > D8 62 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021631385730, 16 bytes long.
 Data: <&#176;b81            > B0 62 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021631385A00, 16 bytes long.
 Data: < b81            > 88 62 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000216313854B0, 16 bytes long.
 Data: <`b81            > 60 62 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000216313855A0, 16 bytes long.
 Data: <&#208;K81            > D0 4B 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021631384BD0, 40 bytes long.
 Data: <&#160;U81    @w 3    > A0 55 38 31 16 02 00 00 40 77 14 33 16 02 00 00 
{260} normal block at 0x0000021631385550, 16 bytes long.
 Data: <@b81            > 40 62 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000021631385690, 16 bytes long.
 Data: < b81            > 18 62 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021631380740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000021631386090, 16 bytes long.
 Data: <&#240;a81            > F0 61 38 31 16 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000216313861F0, 992 bytes long.
 Data: < `81    @ 81    > 90 60 38 31 16 02 00 00 40 07 38 31 16 02 00 00 
{92} normal block at 0x00000216313814C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002163137D2E0, 16 bytes long.
 Data: <@&#226;61            > 40 E2 36 31 16 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002163136E240, 40 bytes long.
 Data: <&#224;&#210;71    &#192; 81    > E0 D2 37 31 16 02 00 00 C0 14 38 31 16 02 00 00 
{69} normal block at 0x000002163137D880, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002163137DDD0, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002163137DA10, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002163137D6A0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002163137DB50, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002163137DCE0, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002163137D470, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002163137DC90, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002163137DB00, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002163137D290, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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